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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21187
- Core Entity Id
- 26736
- Source Entity Count
- 1
- Preferred Name
- Hemerocallone
- Name En
- Pubchem Id
- 5318001
- Smiles Canonical
- COC1=CC(=C(C=C1)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4
- Molecular Formula
- C19H16O7
- Molecular Weight
- 356.3300
- Inchikey
- PNFTWBIQHXIJCX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H16O7/c1-21-10-4-5-13(22-2)11(6-10)12-8-24-14-7-15-18(26-9-25-15)19(23-3)16(14)17(12)20/h4-8H,9H2,1-3H3
- Isomeric Smiles
- COC1=CC(=C(C=C1)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4
- Cas Id
- Ob Score
- 63.0057
- Mol Logp
- 3.2145
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7100
- Polar Surface Area
- 72.4500
- Molecular Volume
- 267.1900
- Alogp
- 2.5850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hemerocallone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hemerocallone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hemerocallone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hemerocallone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hemerocallone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,2',5'-Trimethoxy-6,7-methylenedioxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,2',5'-Trimethoxy-6,7-methylenedioxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(2,5-dimethoxyphenyl)-9-methoxy-8-pyrano[2,3-f][1,3]benzodioxolone
Role
alias
Source
TCMBank
Preferred
No
Name
7-(2,5-dimethoxyphenyl)-9-methoxypyrano[2,3-f][1,3]benzodioxol-8-one
Role
alias
Source
TCMBank
Preferred
No
Name
82869-19-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
82869-19-0
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12050364
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12050364
Role
alias
Source
itcmdb_public
Preferred
No
Name
hemerocallone
Role
alias
Source
TCMBank
Preferred
No
Name
小萱草根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO XUAN CAO GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Small Yellow Daylily
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,2',5'-Trimethoxy-6,7-methylenedioxyisoflavone7-(2,5-dimethoxyphenyl)-9-methoxy-8-pyrano[2,3-f][1,3]benzodioxolone7-(2,5-dimethoxyphenyl)-9-methoxypyrano[2,3-f][1,3]benzodioxol-8-one82869-19-0LMPK12050364小萱草根XIAO XUAN CAO GENSmall Yellow Daylily
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028994
Npass
NPC253759
Tcmid
9339
Tcmsp
MOL013343
Sym Map
SMIT14003
Tcm Id
227523801
Pub Chem
5318001
Tcmbank
TCMBANKIN009990TCMBANKIN051307
Etcm Ingredient
Hemerocallone
Itcmdb Generated
ITX-INGREDIENT-FA76183A2E60ITX-INGREDIENT-BA38EC0C47A6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.8441
Jx
1.76547
Jy
1.88655
Bic
0.7379
Cic
0.85633
Phi
4.41199
Sic
0.81781
Log D
2.585
Sc 0
26
Sc 1
29
Sc 2
42
Type
Other ingredients
Alog P
2.585
Chi 0
18.2588
Chi 1
12.6726
Chi 2
11.0199
In Ch I
InChI=1S/C19H16O7/c1-21-10-4-5-13(22-2)11(6-10)12-8-24-14-7-15-18(26-9-25-15)19(23-3)16(14)17(12)20/h4-8H,9H2,1-3H3
Mol Wt
356.3300000000002
Pmi X
180.51
Energy
81.54
Sc 3 C
10
Sc 3 P
62
Smiles
COC1=CC(=C(C=C1)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4
Zagreb
142
Chi 3 C
1.55201
Chi 3 P
10.3451
Chi V 0
14.4516
Chi V 1
7.82072
Chi V 2
5.56145
Kappa 1
19.3222
Kappa 2
8.16326
Kappa 3
3.4464
Mol Log P
3.214500000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
90.896
Chi 3 Ch
0
Dipole X
3.92145
Dipole Y
3.09227
Dipole Z
-0.00022
Iac Mean
1.47893
In Ch Ikey
PNFTWBIQHXIJCX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
63.00572363.0057230763.006
Suppress
0
Tcm Name
小萱草根
Admet Bbb
-0.477
Chi V 3 C
0.60474
Chi V 3 P
4.25973
Es Sum D O
13.243
Es Sum T N
0
E Adj Equ
394.108
E Adj Mag
536.955
Hba Count
7
Hbd Count
0
Iac Total
62.1152
Jurs Rasa
0.75082
Jurs Rncg
0.14826
Jurs Rncs
3.46318
Jurs Rpcg
0.14967
Jurs Rpcs
1.15684
Jurs Rpsa
0.24917
Jurs Sasa
522.087
Jurs Tasa
391.997
Jurs Tpsa
130.09
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
98.2479
Shadow Xz
44.1898
Shadow Yz
28.3193
Shadow Nu
4.56109
Tcm Name2
XIAO XUAN CAO GEN
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/3765.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.99399
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
32.581
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.0454
Kappa 2 Am
6.72977
Kappa 3 Am
2.70862
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.822
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.456
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.392
Es Sum Dss C
0.054
Es Sum S Ch3
4.555
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
168.195
Jurs Dpsa 3
64.8016
Jurs Fnsa 1
0.33892
Jurs Fnsa 2
-0.79852
Jurs Fnsa 3
-0.07904
Jurs Fpsa 1
0.66107
Jurs Fpsa 2
0.88628
Jurs Fpsa 3
0.04509
Jurs Pnsa 1
176.946
Jurs Pnsa 2
-416.893
Jurs Pnsa 3
-41.2606
Jurs Ppsa 1
345.141
Jurs Ppsa 3
23.541
Jurs Wnsa 1
92.3811
Jurs Wnsa 2
-217.655
Jurs Wnsa 3
-21.5416
Jurs Wpsa 1
180.194
Jurs Wpsa 3
12.2904
Num Pi Bonds
0
Tcm Name En
Small Yellow Daylily
Admet Psa 2 D
70.881
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.062
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
0
Admet Alog P98
2.585
Admet Ext Ppb
1.52799
Drug Likeness
0.71
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
7
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
21
Organic Count
26
Rad Of Gyration
4.10232
Shadow Xyfrac
0.6176
Shadow Xzfrac
0.8376
Shadow Yzfrac
0.81196
Strain Energy
51.95
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
356.09
Molecular Sasa
546.547
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.5123
Shadow Ylength
10.2551
Shadow Zlength
3.40099
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=C(C=C1)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4
Molecular Savol
484.189
Molecule Weight
356.35
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
0.385647
Admet Solubility
-4.222
Canonical Smiles
COC1=CC(=C(C=C1)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4
Herb Alias Names
5,2',5'-Trimethoxy-6,7-methylenedioxyisoflavoneLMPK1205036482869-19-0
Minimized Energy
29.59
Molecular Weight
356.090
Molecular Volume
267.19
Molecular Weight
356.3 g/mol
Num Macro Chains
0
Molecular Formula
C19H16O7
Molecular Formula
C19H16O7
Molecular Formula
C19H16O7
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
79.6748
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.27
Admet Ext Hepatotoxic
3.86153
Admet Unknown Alog P98
0
Molecular Surface Area
344.94
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
72.45
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.145
Admet Ext Ppb Applicability#Md
8.31714
Fda Maximum Daily Dose (Fdamdd)
0.274
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7831
Admet Ext Ppb Applicability#Mdpvalue
0.999905
Molecular Fractional Polar Surface Area
0.21
Admet Ext Hepatotoxic Applicability#Md
9.41838
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004679
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.263353
Quantitative Estimate Of Drug Likeness（Qed）
0.710